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Gadolinium in PDB 7uao: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine):
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine), PDB code: 7uao was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.06 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.488, 152.846, 108.741, 90, 90.75, 90
R / Rfree (%) 20.1 / 24.6

Other elements in 7uao:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Chlorine (Cl) 5 atoms
Iron (Fe) 4 atoms
Fluorine (F) 8 atoms

Gadolinium Binding Sites:

The binding sites of Gadolinium atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) (pdb code 7uao). This binding sites where shown within 5.0 Angstroms radius around Gadolinium atom.
In total 4 binding sites of Gadolinium where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine), PDB code: 7uao:
Jump to Gadolinium binding site number: 1; 2; 3; 4;

Gadolinium binding site 1 out of 4 in 7uao

Go back to Gadolinium Binding Sites List in 7uao
Gadolinium binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)


Mono view


Stereo pair view

A full contact list of Gadolinium with other atoms in the Gd binding site number 1 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Gd511

b:73.5
occ:0.73
 N A:BTB504 2.5 74.3 1.0
O3 A:BTB504 2.6 28.0 1.0
C4 A:BTB504 2.7 68.0 1.0
O A:HOH601 2.7 43.3 1.0
O4 A:BTB504 2.7 76.3 1.0
O8 A:BTB504 2.7 79.6 1.0
O A:HOH705 2.7 65.0 1.0
C2 A:BTB504 2.8 70.5 1.0
O A:HOH639 2.8 66.1 1.0
O6 A:BTB504 3.0 93.0 1.0
C3 A:BTB504 3.1 40.5 1.0
C6 A:BTB504 3.3 83.3 1.0
C5 A:BTB504 3.3 74.8 1.0
C8 A:BTB504 3.5 75.2 1.0
C7 A:BTB504 3.5 74.2 1.0
C1 A:BTB504 4.2 78.6 1.0
OD2 A:ASP384 4.6 62.6 1.0
OD1 A:ASP384 4.6 59.8 1.0
O1 A:BTB504 5.0 81.4 1.0

Gadolinium binding site 2 out of 4 in 7uao

Go back to Gadolinium Binding Sites List in 7uao
Gadolinium binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)


Mono view


Stereo pair view

A full contact list of Gadolinium with other atoms in the Gd binding site number 2 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Gd508

b:43.0
occ:1.00
 O B:THR319 2.6 41.0 1.0
O3 B:BTB504 2.6 49.9 1.0
O4 B:BTB504 2.6 55.5 1.0
N B:BTB504 2.7 50.1 1.0
O8 B:BTB504 2.7 48.0 1.0
O C:HOH625 2.7 49.0 1.0
OE1 B:GLU321 2.7 41.7 1.0
O B:HOH743 2.7 58.1 1.0
O6 B:BTB504 3.0 48.3 1.0
C8 B:BTB504 3.1 53.0 1.0
C6 B:BTB504 3.1 39.1 1.0
C2 B:BTB504 3.3 72.3 1.0
C3 B:BTB504 3.3 65.0 1.0
C7 B:BTB504 3.4 48.2 1.0
C5 B:BTB504 3.5 49.9 1.0
C4 B:BTB504 3.5 71.1 1.0
C B:THR319 3.6 55.1 1.0
CD B:GLU321 3.8 52.9 1.0
OE2 B:GLU321 4.1 54.4 1.0
CA B:THR319 4.4 47.7 1.0
CB B:THR319 4.5 39.0 1.0
N B:LEU320 4.5 59.6 1.0
CA B:LEU320 4.6 45.3 1.0
OD1 C:ASP378 4.6 50.1 1.0
N B:GLU321 4.6 37.1 1.0
OD2 C:ASP378 4.6 53.7 1.0
C1 B:BTB504 4.8 81.6 1.0

Gadolinium binding site 3 out of 4 in 7uao

Go back to Gadolinium Binding Sites List in 7uao
Gadolinium binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)


Mono view


Stereo pair view

A full contact list of Gadolinium with other atoms in the Gd binding site number 3 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Gd509

b:56.1
occ:0.58
 O3 C:BTB504 2.4 16.2 1.0
O4 C:BTB504 2.6 63.7 1.0
O C:HOH624 2.7 60.6 1.0
O C:HOH641 2.7 63.3 1.0
O C:HOH720 2.8 64.9 1.0
N C:BTB504 2.8 67.5 1.0
O6 C:BTB504 2.9 81.7 1.0
O8 C:BTB504 3.0 61.1 1.0
C3 C:BTB504 3.1 28.3 1.0
C2 C:BTB504 3.1 65.5 1.0
C4 C:BTB504 3.3 74.8 1.0
C8 C:BTB504 3.5 63.7 1.0
C6 C:BTB504 3.5 64.7 1.0
C5 C:BTB504 3.7 59.1 1.0
C7 C:BTB504 3.7 69.8 1.0
OD2 B:ASP378 4.3 80.2 1.0
OD2 C:ASP384 4.5 84.3 1.0
OD1 C:ASP384 4.5 86.3 1.0
C1 C:BTB504 4.7 69.3 1.0
OD1 B:ASP378 4.7 79.2 1.0
CG B:ASP378 5.0 67.9 1.0
CG C:ASP384 5.0 72.9 1.0

Gadolinium binding site 4 out of 4 in 7uao

Go back to Gadolinium Binding Sites List in 7uao
Gadolinium binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)


Mono view


Stereo pair view

A full contact list of Gadolinium with other atoms in the Gd binding site number 4 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Gd509

b:47.9
occ:1.00
 O D:THR319 2.6 32.2 1.0
O D:HOH720 2.6 50.1 1.0
O4 D:BTB504 2.6 61.6 1.0
OE1 D:GLU321 2.7 71.3 1.0
O3 D:BTB504 2.7 65.2 1.0
O6 D:BTB504 2.7 35.5 1.0
O8 D:BTB504 2.7 64.7 1.0
N D:BTB504 2.8 71.0 1.0
C6 D:BTB504 2.8 38.5 1.0
C5 D:BTB504 3.3 41.9 1.0
C2 D:BTB504 3.4 79.9 1.0
C8 D:BTB504 3.5 67.2 1.0
CD D:GLU321 3.5 58.8 1.0
C3 D:BTB504 3.5 71.2 1.0
C4 D:BTB504 3.6 70.8 1.0
OE2 D:GLU321 3.7 64.8 1.0
C7 D:BTB504 3.7 66.6 1.0
C D:THR319 3.7 53.4 1.0
CA D:THR319 4.4 44.8 1.0
CB D:THR319 4.6 40.0 1.0
N D:LEU320 4.7 48.0 1.0
N D:GLU321 4.7 41.0 1.0
CA D:LEU320 4.7 44.7 1.0
C1 D:BTB504 4.9 85.6 1.0
CG D:GLU321 4.9 54.5 1.0

Reference:

D.Vasu, H.Li, C.D.Hardy, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Shortened Amino Sidechain As Potent, Selective, and Highly Permeable Human Neuronal Nitric Oxide Synthase Inhibitors. Bioorg.Med.Chem. V. 69 16878 2022.
ISSN: ESSN 1464-3391
PubMed: 35772285
DOI: 10.1016/J.BMC.2022.116878
Page generated: Sat Aug 10 22:46:08 2024

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